Density functional: M06
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 12.38 | 7.69 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -4.73 | -2.54 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | -0.93 | -1.86 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | -0.15 | -2.24 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 0.84 | 2.25 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 3.55 | 7.92 | ||
| MD | 1.83 | 1.87 | |||||||
| MAD | 3.76 | 4.08 | |||||||
| RMSD | 5.62 | 4.86 | |||||||